3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

C27H31N5O4 — CID 46086644

About 3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 46086644) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
• PubChem CID: 46086644
• Molecular Formula: C27H31N5O4
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.24
• IUPAC Name: 3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
• SMILES: COc1ccc(CCNC(=O)c2cccc(-n3nc(-c4nnc(C)o4)cc3C(C)(C)C)c2)cc1OC
• InChI: InChI=1S/C27H31N5O4/c1-17-29-30-26(36-17)21-16-24(27(2,3)4)32(31-21)20-9-7-8-19(15-20)25(33)28-13-12-18-10-11-22(34-5)23(14-18)35-6/h7-11,14-16H,12-13H2,1-6H3,(H,28,33)
• InChIKey: UQRKGQGXTCDJRA-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 104.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

The IUPAC name of 3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 46086644) is 3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

What is the SMILES notation for 3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

The canonical SMILES for 3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc(CCNC(=O)c2cccc(-n3nc(-c4nnc(C)o4)cc3C(C)(C)C)c2)cc1OC.

What is the InChIKey of 3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

The InChIKey is UQRKGQGXTCDJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-17-29-30-26(36-17)21-16-24(27(2,3)4)32(31-21)20-9-7-8-19(15-20)25(33)28-13-12-18-10-11-22(34-5)23(14-18)35-6/h7-11,14-16H,12-13H2,1-6H3,(H,28,33).

What are the key properties of 3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 489.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-tert-butyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 46086644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).